MMsINC Database Search


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MMsINC code: MMs03384226

Type: Ionized
Formula: C₁₄H₁₈ClO₃-

SMILES:

Clc1cc(C)c(OC(CCCCC)C(=O)[O-])cc1

InChI:

InChI=1/C14H19ClO3/c1-3-4-5-6-13(14(16)17)18-12-8-7-11(15)9-10(12)2/h7-9,13H,3-6H2,1-2H3,(H,16,17)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1141 kcal/mol

Physical Properties
Molecular Weight: 269.748 g/mol	logS: -4.66095	SlogP: 2.72602	Reactive groups: 0

Topological Properties
Globularity: 0.10259	Sterimol/B1: 3.18348	Sterimol/B2: 3.48085	Sterimol/B3: 4.42775
Sterimol/B4: 6.60926	Sterimol/L: 15.5402

Surface and Volume Properties
Accessible surface: 520.164	Positive charged surface: 282.686	Negative charged surface: 237.478	Volume: 263.5
Hydrophobic surface: 420.86	Hydrophilic surface: 99.304

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03384225
PUBCHEM-ZINC05783234